butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate

C24H44O3 — CID 22797043

IUPACbutyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCCC
InChIInChI=1S/C24H44O3/c1-3-5-7-8-9-12-15-21-18-19-23(25)22(21)16-13-10-11-14-17-24(26)27-20-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22+/m0/s1
InChIKeyPFKVRXRLTKFENJ-FCHUYYIVSA-N
MW380.61 g/mol
LogP7.02
Rot. Bonds17

About butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate

butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate (PubChem CID 22797043) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
PubChem CID22797043
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Namebutyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCCC
InChIInChI=1S/C24H44O3/c1-3-5-7-8-9-12-15-21-18-19-23(25)22(21)16-13-10-11-14-17-24(26)27-20-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22+/m0/s1
InChIKeyPFKVRXRLTKFENJ-FCHUYYIVSA-N
XLogP7.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate
CID 57321006
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate (CID 22797043) is butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate is CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCCC.
What is the InChIKey of butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
The InChIKey is PFKVRXRLTKFENJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H44O3/c1-3-5-7-8-9-12-15-21-18-19-23(25)22(21)16-13-10-11-14-17-24(26)27-20-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate has a molecular weight of 380.61 g/mol, XLogP of 7.02, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).